2-[4-(2-nitrophenyl)piperazin-1-yl]propanenitrile

C13H16N4O2 — CID 60641587

IUPAC2-[4-(2-nitrophenyl)piperazin-1-yl]propanenitrile
SMILESCC(C#N)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H16N4O2/c1-11(10-14)15-6-8-16(9-7-15)12-4-2-3-5-13(12)17(18)19/h2-5,11H,6-9H2,1H3
InChIKeyVLOGDPUIZHFNKQ-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.63
Rot. Bonds3

About 2-[4-(2-nitrophenyl)piperazin-1-yl]propanenitrile

2-[4-(2-nitrophenyl)piperazin-1-yl]propanenitrile (PubChem CID 60641587) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 2-[4-(2-nitrophenyl)piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name2-[4-(2-nitrophenyl)piperazin-1-yl]propanenitrile
PubChem CID60641587
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name2-[4-(2-nitrophenyl)piperazin-1-yl]propanenitrile
SMILESCC(C#N)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H16N4O2/c1-11(10-14)15-6-8-16(9-7-15)12-4-2-3-5-13(12)17(18)19/h2-5,11H,6-9H2,1H3
InChIKeyVLOGDPUIZHFNKQ-UHFFFAOYSA-N
XLogP1.63
TPSA73.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[4-(2-nitrophenyl)piperazin-1-yl]propanoic acid
CID 94397062
2-[4-(2-nitrophenyl)piperazin-1-yl]acetonitrile
CID 16656297
ethane;1-(2-nitrophenyl)piperidine
CID 177332919
2-[4-(3-methoxy-4-nitrophenyl)piperazin-1-yl]propanenitrile
CID 63672424
2-chloro-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 43346839
(2R)-2-amino-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 78973438
(2S)-1-(2,3-dihydroindol-1-yl)-2-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 27206617
ethane;1-methyl-4-(2-nitrophenyl)-1,4-diazepane
CID 91421096
2-[4-(2-nitrophenyl)piperazin-1-yl]-N-(2-propan-2-ylphenyl)propanamide
CID 24506735
(2R)-1-methoxy-3-[4-(2-nitrophenyl)piperazin-1-yl]propan-2-ol
CID 7108149
2-[4-(2-nitrophenyl)piperazin-1-yl]-N-(4-sulfamoylphenyl)propanamide
CID 42998927
1-(2-nitrophenyl)-4-(propan-2-ylamino)piperidine-4-carboxamide
CID 71098367

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-nitrophenyl)piperazin-1-yl]propanenitrile?
The IUPAC name of 2-[4-(2-nitrophenyl)piperazin-1-yl]propanenitrile (CID 60641587) is 2-[4-(2-nitrophenyl)piperazin-1-yl]propanenitrile.
What is the SMILES notation for 2-[4-(2-nitrophenyl)piperazin-1-yl]propanenitrile?
The canonical SMILES for 2-[4-(2-nitrophenyl)piperazin-1-yl]propanenitrile is CC(C#N)N1CCN(c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 2-[4-(2-nitrophenyl)piperazin-1-yl]propanenitrile?
The InChIKey is VLOGDPUIZHFNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-11(10-14)15-6-8-16(9-7-15)12-4-2-3-5-13(12)17(18)19/h2-5,11H,6-9H2,1H3.
What are the key properties of 2-[4-(2-nitrophenyl)piperazin-1-yl]propanenitrile?
2-[4-(2-nitrophenyl)piperazin-1-yl]propanenitrile has a molecular weight of 260.30 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-nitrophenyl)piperazin-1-yl]propanenitrile is sourced from PubChem (CID 60641587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).